CID 3039941

3-dimethylcarbamoyloxy-2-iodopyridinium iodide

Structural Information

Molecular Formula
C9H12IN2O2
SMILES
C[N+]1=CC=CC(=C1I)OC(=O)N(C)C
InChI
InChI=1S/C9H12IN2O2/c1-11(2)9(13)14-7-5-4-6-12(3)8(7)10/h4-6H,1-3H3/q+1
InChIKey
VKRVZBZBUOPLBV-UHFFFAOYSA-N
Compound name
(2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.99435 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.00163 153.0
[M+Na]+ 329.98357 154.2
[M-H]- 305.98707 150.5
[M+NH4]+ 325.02817 166.6
[M+K]+ 345.95751 154.7
[M+H-H2O]+ 289.99161 145.1
[M+HCOO]- 351.99255 171.7
[M+CH3COO]- 366.00820 191.5
[M+Na-2H]- 327.96902 147.8
[M]+ 306.99380 152.1
[M]- 306.99490 152.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.